2-chloro-N,N-dimethyl-6-[4-[1-[(2S)-3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]sulfanylpiperidin-1-yl]pyridine-3-carboxamide

C28H34ClF3N4O3S — CID 129196802

About 2-chloro-N,N-dimethyl-6-[4-[1-[(2S)-3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]sulfanylpiperidin-1-yl]pyridine-3-carboxamide

2-chloro-N,N-dimethyl-6-[4-[1-[(2S)-3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]sulfanylpiperidin-1-yl]pyridine-3-carboxamide (PubChem CID 129196802) has the molecular formula C28H34ClF3N4O3S and a molecular weight of 599.12 g/mol. Its IUPAC name is 2-chloro-N,N-dimethyl-6-[4-[1-[(2S)-3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]sulfanylpiperidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-N,N-dimethyl-6-[4-[1-[(2S)-3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]sulfanylpiperidin-1-yl]pyridine-3-carboxamide
• PubChem CID: 129196802
• Molecular Formula: C28H34ClF3N4O3S
• Molecular Weight: 599.12 g/mol
• Exact Mass: 598.20
• IUPAC Name: 2-chloro-N,N-dimethyl-6-[4-[1-[(2S)-3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]sulfanylpiperidin-1-yl]pyridine-3-carboxamide
• SMILES: COc1cccc([C@@H](C(=O)N2CCC(SC3CCN(c4ccc(C(=O)N(C)C)c(Cl)n4)CC3)CC2)C(F)(F)F)c1
• InChI: InChI=1S/C28H34ClF3N4O3S/c1-34(2)26(37)22-7-8-23(33-25(22)29)35-13-9-20(10-14-35)40-21-11-15-36(16-12-21)27(38)24(28(30,31)32)18-5-4-6-19(17-18)39-3/h4-8,17,20-21,24H,9-16H2,1-3H3/t24-/m0/s1
• InChIKey: FLTLVLAECHYPSX-DEOSSOPVSA-N
• XLogP: 5.48
• TPSA: 65.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.12
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N,N-dimethyl-6-[4-[1-[(2S)-3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]sulfanylpiperidin-1-yl]pyridine-3-carboxamide?

The IUPAC name of 2-chloro-N,N-dimethyl-6-[4-[1-[(2S)-3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]sulfanylpiperidin-1-yl]pyridine-3-carboxamide (CID 129196802) is 2-chloro-N,N-dimethyl-6-[4-[1-[(2S)-3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]sulfanylpiperidin-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for 2-chloro-N,N-dimethyl-6-[4-[1-[(2S)-3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]sulfanylpiperidin-1-yl]pyridine-3-carboxamide?

The canonical SMILES for 2-chloro-N,N-dimethyl-6-[4-[1-[(2S)-3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]sulfanylpiperidin-1-yl]pyridine-3-carboxamide is COc1cccc([C@@H](C(=O)N2CCC(SC3CCN(c4ccc(C(=O)N(C)C)c(Cl)n4)CC3)CC2)C(F)(F)F)c1.

What is the InChIKey of 2-chloro-N,N-dimethyl-6-[4-[1-[(2S)-3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]sulfanylpiperidin-1-yl]pyridine-3-carboxamide?

The InChIKey is FLTLVLAECHYPSX-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H34ClF3N4O3S/c1-34(2)26(37)22-7-8-23(33-25(22)29)35-13-9-20(10-14-35)40-21-11-15-36(16-12-21)27(38)24(28(30,31)32)18-5-4-6-19(17-18)39-3/h4-8,17,20-21,24H,9-16H2,1-3H3/t24-/m0/s1.

What are the key properties of 2-chloro-N,N-dimethyl-6-[4-[1-[(2S)-3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]sulfanylpiperidin-1-yl]pyridine-3-carboxamide?

2-chloro-N,N-dimethyl-6-[4-[1-[(2S)-3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]sulfanylpiperidin-1-yl]pyridine-3-carboxamide has a molecular weight of 599.12 g/mol, XLogP of 5.48, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N,N-dimethyl-6-[4-[1-[(2S)-3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]sulfanylpiperidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 129196802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).